methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

C23H33FN2O2 — CID 90676683

IUPACmethyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1F)[C@@H]23
InChIInChI=1S/C23H33FN2O2/c1-28-22(27)12-4-11-21-19-9-6-14-25-13-5-8-18(23(19)25)16-26(21)15-17-7-2-3-10-20(17)24/h2-3,7,10,18-19,21,23H,4-6,8-9,11-16H2,1H3/t18-,19-,21-,23+/m1/s1
InChIKeyALEZNLAXUUWPGF-ZNTQHIFFSA-N
MW388.53 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate

methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (PubChem CID 90676683) has the molecular formula C23H33FN2O2 and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
PubChem CID90676683
Molecular FormulaC23H33FN2O2
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC Namemethyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1F)[C@@H]23
InChIInChI=1S/C23H33FN2O2/c1-28-22(27)12-4-11-21-19-9-6-14-25-13-5-8-18(23(19)25)16-26(21)15-17-7-2-3-10-20(17)24/h2-3,7,10,18-19,21,23H,4-6,8-9,11-16H2,1H3/t18-,19-,21-,23+/m1/s1
InChIKeyALEZNLAXUUWPGF-ZNTQHIFFSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The IUPAC name of methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate (CID 90676683) is methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate.
What is the SMILES notation for methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The canonical SMILES for methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1F)[C@@H]23.
What is the InChIKey of methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
The InChIKey is ALEZNLAXUUWPGF-ZNTQHIFFSA-N. The full InChI is InChI=1S/C23H33FN2O2/c1-28-22(27)12-4-11-21-19-9-6-14-25-13-5-8-18(23(19)25)16-26(21)15-17-7-2-3-10-20(17)24/h2-3,7,10,18-19,21,23H,4-6,8-9,11-16H2,1H3/t18-,19-,21-,23+/m1/s1.
What are the key properties of methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate?
methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate has a molecular weight of 388.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate is sourced from PubChem (CID 90676683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).